Piir, G.; Sild, S.; Roncaglioni, A.; Benfenati, E.; Maran, U. QSAR model for the prediction of bio-concentration factor using aqueous solubility and descriptors considering various electronic effects. SAR QSAR Environ. Res. 2010, 21, 7-8, 711-729.
Compound
| ID: | t465 | |
|---|---|---|
| Name: | 4,8-diamino-9,10-dihydro-1,5-dihydroxy-9,10-dioxoanthracene-2,6- disulphonic acid | |
| Description: | ||
| Labels: | Training | |
| CAS: | 128-86-9 | |
| InChi Code: | InChI=1S/C14H10N2O10S2/c15-3-1-5(27(21,22)23)11(17)9-7(3)13(19)10-8(14(9)20)4(16)2-6(12(10)18)28(24,25)26/h1-2,17-18H,15-16H2,(H,21,22,23)(H,24,25,26) |
Properties
LogBCF: Fish bioconcentration factor as logBCF
| Value | Source or prediction |
|---|---|
| 0.31 |
experimental value |
| -0.1074 |
Tab2: Multilinear model for diverse chemicals (Training set) |
| -0.1074 |
Tab3: Multilinear model for diverse chemicals (Tab3*, statistical outliers (Tab4) removed) (Training set) |